Thanks Mark.
But when one polymer chain was used, non-bonded interaction has already been
there. Because one chain means C44H156O22.
After all, I'd like to try more chains.
Message: 1
Date: Tue, 06 Mar 2007 17:01:52 +1100
From: Mark Abraham <[EMAIL PROTECTED]>
Subject: Re: [gmx-users] vacuum right but melt collapse
To: Discussion list for GROMACS users <gmx-users@gromacs.org>
Message-ID: <[EMAIL PROTECTED]>
Content-Type: text/plain; charset=GB2312
kitty ji wrote:
> Hi GMX user:
>
> A model for Poly(vinyl methyl ether) was built with OPLS force field (
> all H ).
>
>
>
> When the model was run alone (a single chain) in vacuum, anything goes ok.
>
>
>
> But with 45 chains box, the system will be collapse with a little bond
> elongates abnormal whatever in NVT or NPT.
>
>
>
> The relax time of pressure and temperature were adjust but no helpful.
>
>
>
> How can I found some possible reason and then fix it ? Any advise will
> be appreciated.
If an isolated molecule doesn't do anything strange, and two more more
do, then you have a problem with inter-molecular interactions, i.e. the
non-bonded ones. Try with just 2 chains to verify this... and look
carefully at the atom types and the non-bonded parameters for them.
Mark
*************************************************
Ji Qing
Institute of Chemistry, Chinese Academy of Sciences
Tel: 0086-10-62562894 ，82618423
*************************************************
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